4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide

C29H29N5O3S — CID 11962334

IUPAC4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cc(C)c(Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc3c(C)cn(Cc4ccccc4)c23)c(C)c1
InChIInChI=1S/C29H29N5O3S/c1-18-14-19(2)27(20(3)15-18)37-28-26-25(21(4)16-34(26)17-22-8-6-5-7-9-22)32-29(33-28)31-23-10-12-24(13-11-23)38(30,35)36/h5-16H,17H2,1-4H3,(H2,30,35,36)(H,31,32,33)
InChIKeyABKLWOJMERVDIO-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.90
Rot. Bonds7

About 4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 11962334) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID11962334
Molecular FormulaC29H29N5O3S
Molecular Weight527.65 g/mol
Exact Mass527.20
IUPAC Name4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cc(C)c(Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc3c(C)cn(Cc4ccccc4)c23)c(C)c1
InChIInChI=1S/C29H29N5O3S/c1-18-14-19(2)27(20(3)15-18)37-28-26-25(21(4)16-34(26)17-22-8-6-5-7-9-22)32-29(33-28)31-23-10-12-24(13-11-23)38(30,35)36/h5-16H,17H2,1-4H3,(H2,30,35,36)(H,31,32,33)
InChIKeyABKLWOJMERVDIO-UHFFFAOYSA-N
XLogP5.90
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 11962334) is 4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cc(C)c(Oc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc3c(C)cn(Cc4ccccc4)c23)c(C)c1.
What is the InChIKey of 4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is ABKLWOJMERVDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-18-14-19(2)27(20(3)15-18)37-28-26-25(21(4)16-34(26)17-22-8-6-5-7-9-22)32-29(33-28)31-23-10-12-24(13-11-23)38(30,35)36/h5-16H,17H2,1-4H3,(H2,30,35,36)(H,31,32,33).
What are the key properties of 4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 527.65 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11962334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).